3-methyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}but-2-en-1-one

• ChemBase编号: 422570
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H33N3O3/c1-16(2)15-19(24)22-9-5-18(6-10-22)21-7-3-17(4-8-21)20(25)23-11-13-26-14-12-23/h15,17-18H,3-14H2,1-2H3
• InChIKey: LAAPNGLHXMLOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}but-2-en-1-one
• IUPAC传统名: 3-methyl-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}but-2-en-1-one
• 别名: 1'-(3-methyl-2-butenoyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9682124
• LogD (pH = 7.4): -1.4853908
• Log P: 0.32517892
• 摩尔折射率: 103.3856 cm^3
• 极化性: 39.78062 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.28
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3